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CHEMDIV-ZINC00103098

 MMsINC code: MMs00832807
Type: Neutral
Formula: C15H21N3O2
SMILES:   O(C)c1cc2cc(n(c2cc1)CCN(C)C)C(=O)NC
InChI:   InChI=1/C15H21N3O2/c1-16-15(19)14-10-11-9-12(20-4)5-6-13(11)18(14)8-7-17(2)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -1.81611  SlogP: 1.8375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553467  Sterimol/B1: 2.52186  Sterimol/B2: 3.09389  Sterimol/B3: 3.3603
  Sterimol/B4: 9.45903  Sterimol/L: 14.5313 
 
 Surface and Volume Properties
  Accessible surface: 527.107  Positive charged surface: 430.844  Negative charged surface: 91.407  Volume: 280.875
  Hydrophobic surface: 476.134  Hydrophilic surface: 50.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00832808
CHEMDIV-ZINC00103098